Carbocation-pi interaction with Car-Parrinello molecular dynamics: Ab initio molecular dynamics investigation of complex of methyl cation with benzene
文献类型：期刊论文
| 作者 | Zheng, Fei; Sa, Rongjian; Cheng, Jiagao; Jiang, Hualiang ; Shen, Jianhua
|
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2007-02-12 |
| 卷号 | 435期号:1-3页码:24-28 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2006.12.076 |
| 文献子类 | Article |
| 英文摘要 | Cation-pi interaction plays an important role as a general noncovalent binding force in a wide range of systems. To examine the more stable state of carbocation-pi complex, we have carried out Car-Parrinello molecular dynamics (CPMD) simulations of six models. These results are proved to be reliable from the comparison with those of investigations by ab initio calculations. Charge transfer and molecular orbital interaction are discussed to depict the interaction modes of different models. From our CPMD studies without restraints, the methyl group moves toward the side of the benzene forming a stable (Y-complex. However, if the methyl group is maintained above benzene, the inter-conversions among different models of C6H6-CH3+ complex, which are determined from ab initio optimization, are observed; and distances between the carbon of methyl group and the center of benzene range from 2.67 angstrom to 3.61 angstrom. Our results provide a dynamic process concerning the motion of methyl group above the benzene ring. (c) 2006 Elsevier B.V. All rights reserved. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; ALKALI-METAL CATIONS ; BINDING ; SYSTEMS ; RECOGNITION ; CLUSTERS ; SYNTHASE ; LIGANDS ; CYCLASE ; BIOLOGY |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000244292700006 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273327]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Shen, Jianhua |
| 作者单位 | 1.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China 2.Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab New Drug Res, Shanghai Inst Biol Sci,Shanghai Inst Mat Med,Grad, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Fei,Sa, Rongjian,Cheng, Jiagao,et al. Carbocation-pi interaction with Car-Parrinello molecular dynamics: Ab initio molecular dynamics investigation of complex of methyl cation with benzene[J]. CHEMICAL PHYSICS LETTERS,2007,435(1-3):24-28. |
| APA | Zheng, Fei,Sa, Rongjian,Cheng, Jiagao,Jiang, Hualiang,&Shen, Jianhua.(2007).Carbocation-pi interaction with Car-Parrinello molecular dynamics: Ab initio molecular dynamics investigation of complex of methyl cation with benzene.CHEMICAL PHYSICS LETTERS,435(1-3),24-28. |
| MLA | Zheng, Fei,et al."Carbocation-pi interaction with Car-Parrinello molecular dynamics: Ab initio molecular dynamics investigation of complex of methyl cation with benzene".CHEMICAL PHYSICS LETTERS 435.1-3(2007):24-28. |
入库方式： OAI收割
来源：上海药物研究所
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